[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium

C19H26BrN3OS — CID 175094156

IUPAC[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2cc(C#N)ccc2CC12CCN(CBr)CC2
InChIInChI=1S/C19H26BrN3OS/c1-18(2,3)25(24)22-17-16-10-14(12-21)4-5-15(16)11-19(17)6-8-23(13-20)9-7-19/h4-5,10,17,22H,6-9,11,13H2,1-3H3/t17-,25?/m1/s1
InChIKeyFSFSZWIHFIIYBV-SMFUYQKNSA-N
MW424.41 g/mol
LogP3.64
Rot. Bonds3

About [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175094156) has the molecular formula C19H26BrN3OS and a molecular weight of 424.41 g/mol. Its IUPAC name is [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID175094156
Molecular FormulaC19H26BrN3OS
Molecular Weight424.41 g/mol
Exact Mass423.10
IUPAC Name[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2cc(C#N)ccc2CC12CCN(CBr)CC2
InChIInChI=1S/C19H26BrN3OS/c1-18(2,3)25(24)22-17-16-10-14(12-21)4-5-15(16)11-19(17)6-8-23(13-20)9-7-19/h4-5,10,17,22H,6-9,11,13H2,1-3H3/t17-,25?/m1/s1
InChIKeyFSFSZWIHFIIYBV-SMFUYQKNSA-N
XLogP3.64
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium
CID 175713134
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
CID 167048203
tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 174055742
tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 174078013
CID 167585761
CID 167585761
3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 174078017
2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 154403125
N-(7-cyano-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl)benzamide
CID 54111455
(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 143493984
[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 174033704

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium (CID 175094156) is [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1c2cc(C#N)ccc2CC12CCN(CBr)CC2.
What is the InChIKey of [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is FSFSZWIHFIIYBV-SMFUYQKNSA-N. The full InChI is InChI=1S/C19H26BrN3OS/c1-18(2,3)25(24)22-17-16-10-14(12-21)4-5-15(16)11-19(17)6-8-23(13-20)9-7-19/h4-5,10,17,22H,6-9,11,13H2,1-3H3/t17-,25?/m1/s1.
What are the key properties of [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?
[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 424.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175094156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).